Installation of ORCA

ORCA is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. It is developed in the group of Frank Neese. The latest release of ORCA is 4.0.1. This post describes how to install ORCA program with OpenMPI 1.4.5 on CentOS Linux distro.

**Caveat: ORCA version 4.x or newer need OpenMPI at least version 2.0.2.

Step 1: Check memory model of Linux. 32 or 64 bit

uname -p 

If your Linux is x64 it will show output that "x84_64".

Step 2: Install OpenMPI

Use commands below to install OpenMPI. The version of my OpenMPI is 1.4.5.

tar xf openmpi-1.4.5.tar.gz 

mkdir my_openmpi 

cd my_openmpi 

../openmpi-1.4.5/configure –prefix=$HOME/local/openmpi-1.4.5_gcc 

make 

make install

Step 3: Download and Install ORCA

Go to ORCA website, register and accept agreement form, and then download the program (all program binary files are compressed in tar file).

You can uncompress tar file using following command.

tar xvf orca_zipped_file.tar

Then setup experiment variable.

export PATH=$HOME/local/openmpi-1.4.5_gcc/bin:$PATH

export LD_LIBRARY_PATH=$HOME/local/openmpi-.4.5_gcc/lib${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}

alias orcaqm='$HOME/software/orca_2_9_1_linux_i686/orca'

Step 4: Test of ORCA

When you completed installation, you should log-out and

/full/path/to/orca/orca test.inp >& test.out &

The test calculation is a geometry optimization and single point energy calculations using Restrited HF.

Coordinate of molecule is in XYZ format. Charge = 0 and Spin multiplicity = 1 (singlet).

Create input file using VI command: "test.inp".

vi TEST.INP

Serial run

%MaxCore 3000 

! RHF TightSCF PModel 

!opt

* xyz 0 1

C 0.000000 0.000000 0.000000

C 0.000000 0.000000 1.400000

C 1.212436 0.000000 2.100000

C 2.424871 0.000000 1.400000

C 2.424871 0.000000 0.000000

C 1.212436 0.000000 -0.700000

H -0.943102 0.000000 1.944500

H 1.212436 0.000000 3.189000

H 3.367973 0.000000 1.944500

H 3.367973 0.000000 -0.544500

H 1.212436 0.000000 -1.789000

H -0.943102 0.000000 -0.544500

*

Parallel run using 2 CPU cores

%pal nprocs 2 end 

%MaxCore 3000

! RHF TightSCF PModel

!opt

* xyz 0 1

C 0.000000 0.000000 0.000000

C 0.000000 0.000000 1.400000

C 1.212436 0.000000 2.100000

C 2.424871 0.000000 1.400000

C 2.424871 0.000000 0.000000

C 1.212436 0.000000 -0.700000

H -0.943102 0.000000 1.944500

H 1.212436 0.000000 3.189000

H 3.367973 0.000000 1.944500

H 3.367973 0.000000 -0.544500

H 1.212436 0.000000 -1.789000

H -0.943102 0.000000 -0.544500

*

Credits:

pdf manual: https://orcaforum.cec.mpg.de/OrcaManual.pdf

input library: https://sites.google.com/site/orcainputlibrary/

Input: http://molphys.org/orca_tutorial/orca_hands_on.html

Chemshell: http://www.cse.scitech.ac.uk/ccg/software/chemshell/manual/orca.html

Rangsiman Ketkaew